Calculations of Jahn-Teller coupling constants in the weak-field basis via the angular overlap model: a simple operator equivalent technique
✍ Scribed by Keith D. Warren
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 165 KB
- Volume
- 89
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Within the framework of the angular overlap model the matrix elements of the linear Jahn-TeUer operator may easily be calculated in the weak-field basis in terms of simple operator equivalents. The method is applied to the calculation of the (MjI ~ V/~QIM'j> matrix elements for the ILS.ffvIj) ground states of fx species (x --= 1-13) in O* synnnetry.
It was shown by Bacci [1] in 1978 that the angular overlap model was readily applicable to the evaluation of the linear Jahn-Teller coupling constants in terms of quantities depending only on the angular overlap parameters e x and the internuclear distance R, or on their derivatives, Oex/3R. Subsequently, this technique was employed by the author [2] for the calculation of the likely orders of magnitude of Jahn-Teller effects arising from f-orbital degeneracies in MX6, Oh , fl systems, using the strong-field basis set. However, although both the e x and the Jahn-Teller coupling constants are most readily obtained in this scheme, it is clear that the various electronic states arising for fx species of the 4f series, especially the ground states, are much more appropriately represent-